Potential function scans and potential energy distributions for 3-chloro and 3-fluoropropanals

Journal of Molecular Structure

Volumn 595, Issue 1-3, 2001, Pages 147-166

  Badawi, Hassan M ^a   Förner, Wolfgang ^a  

^a KING FAHD UNIVERSITY OF PETROLEUM AND MINERALS   (Saudi Arabia)

Author keywords

3 Chloropropanal; 3 Fluoropropanal; Conformational behavior; Normal coordinate calculations; Potential function scans; Rotational barriers; Vibrational spectra

Indexed keywords

CALCULATIONS; CONFORMATIONS; STABILITY; VIBRATIONAL SPECTRA;

3-CHLOROPROPANAL; 3-FLUOROPROPANAL; CONFORMATIONAL BEHAVIOR; NORMAL COORDINATE; POTENTIAL FUNCTION; ROTATIONAL BARRIERS;

POTENTIAL ENERGY;

EID: 33847257077     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-2860(01)00548-8     Document Type: Article

References (28)

1. H.M. Badawi, J. Mol. Struct. (Theochem) 314 (1994) 301.
2. H.M. Badawi, W. Forner, J. Mol. Struct. (Theochem) 452 (1998) 85.
3. H.M. Badawi, W. Forner, J. Mol. Model. 6 (2000) 99.
4. H.M. Badawi, W. Forner, J. Mol. Struct. (Theochem) 488 (1999) 69.
5. W. Forner, H.M. Badawi, J. Mol. Struct. (2001) (in press).
6. J.R. Durig, A. Ying, T.S. Little, Int. Rev. Phys. Chem. 9 (1990) 349.
7. L.B. Szalanski, R.G. Ford, J. Mol. Spectrosc. 53 (1974) 428.
8. B.P. Van Eijck, E.W. Kaleveld, J. Mol. Struct. 34 (1976) 161.
9. B.P. Van Eijck, P. Brandts, J.P. Mass, J. Mol. Struct. 44 (1978) 1.
10. O. Steinnes, Q. Shen, K. Hagen, J. Mol. Struct. 64 (1980) 217.
11. B.P. Van Eijck, V.M. Stolwijk, J. Mol. Spectrosc. 111 (1985) 164.
12. J.R. Durig, W. Zhao, D. Lewis, T.S. Little, J. Chem. Phys. 89 (1988) 1285.
13. J.R. Durig, W. Zhao, D.E. Lewis, T.S. Little, Chem. Phys. 128 (1988) 353.
14. J.R. Durig, H.V. Phan, J.A. Hardin, T.S. Little, J. Chem. Phys. 90 (1989) 6840.
15. J.R. Durig, H.V. Phan, J.A. Hardin, R.J. Berry, T.S. Little, J. Mol. Struct. 198 (1989) 365.
16. T.S. Little, A.Y. Wang, J.R. Durig, J. Mol. Struct. 217 (1990) 221.
17. A. Miyake, I. Nakagawa, T. Miyazawa, I. Ichishima, T. Shimanouchi, S.M. Izushima, Spectrochim. Acta 13 (1958) 161.
18. A.J. Woodward, N. Jonthan, J. Phys. Chem. 74 (1970) 798.
19. Q. Shen, R.L. Hilderbrandt, K. Hagen, J. Mol. Struct. 71 (1980) 161.
20. R. Fausto, J.C. Teixeira-Dias, J. Mol. Struct. 144 (1986) 241.
21. G.O. Bostrom, P. Bakken, R. Stolevik, J. Mol. Struct. 156 (1987) 229.
22. J.R. Durig, M.M. Bergana, H.V. Phan, J. Mol. Struct. 242 (1991) 179.
23. J.R. Durig, H.V. Phan, T.S. Little, J. Mol. Struct. (Theochem) 202 (1989) 143.
24. H.V. Phan, J.R. Durig, J. Mol. Struct. (Theochem) 209 (1990) 333.
25. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Frakas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.T. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M. W. Gill, B.G. Johnson, W. Chen, W. Wong, J.L. Andres, M. Head-Gordon, E.S. Replogle, J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 1998.
26. E.B. Wilson, J.C. Decius, P.C. Cross, Molecular Vibrations, McGraw-Hill, New York, 1955.
27. G.A. Guirgis, B.R. Drew, T.K. Gounev, J.R. Durig, Spectrochim. Acta, Part A 54 (1998) 123.
28. G.W. Chantry, in: A. Anderson (Ed.), The Raman Effect, vol. 1, Marcel Dekker, New York, 1971 (Chapter 2).